N-[2-(2,4-dichlorophenoxy)phenyl]-2,6-difluoro-3-nitrobenzamide - ≥97% , CAS No.260553-38-6

CAS: 260553-38-6 Cat. No.: N937270 Molecular Weight: 439.2 PubChem CID: 2781770

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)NC(=O)C2=C(C=CC(=C2F)[N+](=O)[O-])F)OC3=C(C=C(C=C3)Cl)Cl
• IUPAC Name: N-[2-(2,4-dichlorophenoxy)phenyl]-2,6-difluoro-3-nitrobenzamide
• InChIKey: LNFLCDKMEVZBIT-UHFFFAOYSA-N
• INCHI: 1S/C19H10Cl2F2N2O4/c20-10-5-8-15(11(21)9-10)29-16-4-2-1-3-13(16)24-19(26)17-12(22)6-7-14(18(17)23)25(27)28/h1-9H,(H,24,26)
• Isomeric SMILES: C1=CC=C(C(=C1)NC(=O)C2=C(C=CC(=C2F)[N+](=O)[O-])F)OC3=C(C=C(C=C3)Cl)Cl
• PubChem CID: 2781770
• Molecular Weight: 439.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Diphenylethers Diarylethers 2-halobenzoic acids and derivatives Nitrobenzenes Benzamides Benzoyl derivatives Nitroaromatic compounds Dichlorobenzenes Phenol ethers Phenoxy compounds Fluorobenzenes Aryl chlorides Aryl fluorides Vinylogous halides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organochlorides Organofluorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Diphenylether - Diaryl ether - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Nitrobenzene - Benzoic acid or derivatives - Benzamide - Benzoyl - Nitroaromatic compound - 1,3-dichlorobenzene - Phenoxy compound - Phenol ether - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Aryl chloride - Vinylogous halide - Organic nitro compound - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organofluoride - Organonitrogen compound - Organopnictogen compound - Organic oxide - Organic zwitterion - Organochloride - Hydrocarbon derivative - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 439.200 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 437.999 Da
• Monoisotopic Mass: 437.999 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 597.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1